3,5-bis(3,3-dimethylbutyl)-1-methyl-1,2,4-triazole

C15H29N3 — CID 129228458

IUPAC3,5-bis(3,3-dimethylbutyl)-1-methyl-1,2,4-triazole
SMILESCn1nc(CCC(C)(C)C)nc1CCC(C)(C)C
InChIInChI=1S/C15H29N3/c1-14(2,3)10-8-12-16-13(18(7)17-12)9-11-15(4,5)6/h8-11H2,1-7H3
InChIKeyJWEBWCBJFNSADP-UHFFFAOYSA-N
MW251.42 g/mol
LogP3.77
Rot. Bonds4

About 3,5-bis(3,3-dimethylbutyl)-1-methyl-1,2,4-triazole

3,5-bis(3,3-dimethylbutyl)-1-methyl-1,2,4-triazole (PubChem CID 129228458) has the molecular formula C15H29N3 and a molecular weight of 251.42 g/mol. Its IUPAC name is 3,5-bis(3,3-dimethylbutyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3,5-bis(3,3-dimethylbutyl)-1-methyl-1,2,4-triazole
PubChem CID129228458
Molecular FormulaC15H29N3
Molecular Weight251.42 g/mol
Exact Mass251.24
IUPAC Name3,5-bis(3,3-dimethylbutyl)-1-methyl-1,2,4-triazole
SMILESCn1nc(CCC(C)(C)C)nc1CCC(C)(C)C
InChIInChI=1S/C15H29N3/c1-14(2,3)10-8-12-16-13(18(7)17-12)9-11-15(4,5)6/h8-11H2,1-7H3
InChIKeyJWEBWCBJFNSADP-UHFFFAOYSA-N
XLogP3.77
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.42
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-Dimethyl-5-propan-2-yl-1,2,4-triazole
CID 18338551
3-(1,1-Difluoropentyl)-1-methyl-5-(2-methylpropyl)-1,2,4-triazole
CID 57280410
2-[(3-Tert-butyl-5-methyl-1,2,4-triazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 88926810
1,3-Dimethyl-5-(3,3,4-trifluoro-2,4-dimethylpentan-2-yl)-1,2,4-triazole
CID 144041880
3-Fluoro-1-methyl-5-(6-methyldodecan-6-yl)-1,2,4-triazole
CID 146377755
5-Fluoro-1-methyl-3-(6-methyldodecan-6-yl)-1,2,4-triazole
CID 146377765
3-Tert-butyl-5-(1-fluoroethyl)-1-methyl-1,2,4-triazole
CID 161239714
3-(1-Fluoroethyl)-1-methyl-5-pentan-3-yl-1,2,4-triazole
CID 170383493
5-Tert-butyl-3-(1-fluoroethyl)-1-methyl-1,2,4-triazole
CID 167562683
3-Cyclopropyl-1-methyl-5-propan-2-yl-1,2,4-triazole
CID 18989691
1-Decyl-3,5-dimethyl-1,2,4-triazole
CID 19047643
1-Butyl-3,5-dimethyl-1,2,4-triazole
CID 20305069

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3,3-dimethylbutyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 3,5-bis(3,3-dimethylbutyl)-1-methyl-1,2,4-triazole (CID 129228458) is 3,5-bis(3,3-dimethylbutyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3,5-bis(3,3-dimethylbutyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 3,5-bis(3,3-dimethylbutyl)-1-methyl-1,2,4-triazole is Cn1nc(CCC(C)(C)C)nc1CCC(C)(C)C.
What is the InChIKey of 3,5-bis(3,3-dimethylbutyl)-1-methyl-1,2,4-triazole?
The InChIKey is JWEBWCBJFNSADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3/c1-14(2,3)10-8-12-16-13(18(7)17-12)9-11-15(4,5)6/h8-11H2,1-7H3.
What are the key properties of 3,5-bis(3,3-dimethylbutyl)-1-methyl-1,2,4-triazole?
3,5-bis(3,3-dimethylbutyl)-1-methyl-1,2,4-triazole has a molecular weight of 251.42 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3,3-dimethylbutyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 129228458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).